3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one

C28H37F2N5O4 — CID 58576663

IUPAC3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one
SMILESCC(C)COc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H37F2N5O4/c1-20(2)19-39-27-18-23(4-6-26(27)35(37)38)31-22-7-11-34(12-8-22)28(36)9-10-32-13-15-33(16-14-32)25-5-3-21(29)17-24(25)30/h3-6,17-18,20,22,31H,7-16,19H2,1-2H3
InChIKeyARLMAONCJAWNKA-UHFFFAOYSA-N
MW545.63 g/mol
LogP4.52
Rot. Bonds10

About 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one

3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one (PubChem CID 58576663) has the molecular formula C28H37F2N5O4 and a molecular weight of 545.63 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one
PubChem CID58576663
Molecular FormulaC28H37F2N5O4
Molecular Weight545.63 g/mol
Exact Mass545.28
IUPAC Name3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one
SMILESCC(C)COc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H37F2N5O4/c1-20(2)19-39-27-18-23(4-6-26(27)35(37)38)31-22-7-11-34(12-8-22)28(36)9-10-32-13-15-33(16-14-32)25-5-3-21(29)17-24(25)30/h3-6,17-18,20,22,31H,7-16,19H2,1-2H3
InChIKeyARLMAONCJAWNKA-UHFFFAOYSA-N
XLogP4.52
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one (CID 58576663) is 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one is CC(C)COc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one?
The InChIKey is ARLMAONCJAWNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N5O4/c1-20(2)19-39-27-18-23(4-6-26(27)35(37)38)31-22-7-11-34(12-8-22)28(36)9-10-32-13-15-33(16-14-32)25-5-3-21(29)17-24(25)30/h3-6,17-18,20,22,31H,7-16,19H2,1-2H3.
What are the key properties of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one?
3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one has a molecular weight of 545.63 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).